4-ethynyl-1,2-dimethylbenzene

C10H10 — CID 21284107

IUPAC4-ethynyl-1,2-dimethylbenzene
SMILESC#Cc1ccc(C)c(C)c1
InChIInChI=1S/C10H10/c1-4-10-6-5-8(2)9(3)7-10/h1,5-7H,2-3H3
InChIKeyFWYDCEPXDOGJOX-UHFFFAOYSA-N
MW130.19 g/mol
LogP2.28
Rot. Bonds

About 4-ethynyl-1,2-dimethylbenzene

4-ethynyl-1,2-dimethylbenzene (PubChem CID 21284107) has the molecular formula C10H10 and a molecular weight of 130.19 g/mol. Its IUPAC name is 4-ethynyl-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-ethynyl-1,2-dimethylbenzene
PubChem CID21284107
Molecular FormulaC10H10
Molecular Weight130.19 g/mol
Exact Mass130.08
IUPAC Name4-ethynyl-1,2-dimethylbenzene
SMILESC#Cc1ccc(C)c(C)c1
InChIInChI=1S/C10H10/c1-4-10-6-5-8(2)9(3)7-10/h1,5-7H,2-3H3
InChIKeyFWYDCEPXDOGJOX-UHFFFAOYSA-N
XLogP2.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1,2-dimethylbenzene?
The IUPAC name of 4-ethynyl-1,2-dimethylbenzene (CID 21284107) is 4-ethynyl-1,2-dimethylbenzene.
What is the SMILES notation for 4-ethynyl-1,2-dimethylbenzene?
The canonical SMILES for 4-ethynyl-1,2-dimethylbenzene is C#Cc1ccc(C)c(C)c1.
What is the InChIKey of 4-ethynyl-1,2-dimethylbenzene?
The InChIKey is FWYDCEPXDOGJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10/c1-4-10-6-5-8(2)9(3)7-10/h1,5-7H,2-3H3.
What are the key properties of 4-ethynyl-1,2-dimethylbenzene?
4-ethynyl-1,2-dimethylbenzene has a molecular weight of 130.19 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1,2-dimethylbenzene is sourced from PubChem (CID 21284107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).